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CHEMDIV-ZINC06785418

MMsINC code: MMs01023283

Type: Ionized
Formula: C₁₉H₃₁N₄O₂+

SMILES:

O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C19H30N4O2/c1-5-23(6-2)10-9-20-18(24)14-7-8-15-16(12-14)22-19(25)17(21-15)11-13(3)4/h7-8,12-13,17,21H,5-6,9-11H2,1-4H3,(H,20,24)(H,22,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1214 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -3.76574	SlogP: 1.1198	Reactive groups: 0

Topological Properties
Globularity: 0.0336377	Sterimol/B1: 2.65893	Sterimol/B2: 3.18984	Sterimol/B3: 3.59473
Sterimol/B4: 6.322	Sterimol/L: 19.8758

Surface and Volume Properties
Accessible surface: 668.333	Positive charged surface: 487.146	Negative charged surface: 181.187	Volume: 367.25
Hydrophobic surface: 452.646	Hydrophilic surface: 215.687

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01023282
CHEMDIV-ZINC06785418