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CHEMDIV-ZINC06920019

MMsINC code: MMs01063067

Type: Ionized
Formula: C₂₀H₃₁N₄O₂+

SMILES:

O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCC[NH+]1CCCCC1CC

InChI:

InChI=1/C20H30N4O2/c1-3-16-7-4-5-11-24(16)12-6-10-21-20(26)15-8-9-18-17(13-15)22-19(25)14-23(18)2/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H,21,26)(H,22,25)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7757 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -3.16775	SlogP: 1.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0317889	Sterimol/B1: 2.39042	Sterimol/B2: 2.44479	Sterimol/B3: 4.76185
Sterimol/B4: 6.86725	Sterimol/L: 19.7602

Surface and Volume Properties
Accessible surface: 677.313	Positive charged surface: 524.142	Negative charged surface: 153.171	Volume: 370.375
Hydrophobic surface: 516.027	Hydrophilic surface: 161.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01063066
CHEMDIV-ZINC06920019