MMsINC Database Search


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MMsINC code: MMs03955627

Type: Ionized
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+](Cc1cn[nH]c1-c1cc(C)c(cc1)C)(Cc1ccccc1)C

InChI:

InChI=1/C20H23N3/c1-15-9-10-18(11-16(15)2)20-19(12-21-22-20)14-23(3)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1186 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.7789	SlogP: 3.44124	Reactive groups: 0

Topological Properties
Globularity: 0.241457	Sterimol/B1: 2.4769	Sterimol/B2: 3.29161	Sterimol/B3: 5.21569
Sterimol/B4: 9.51839	Sterimol/L: 13.5105

Surface and Volume Properties
Accessible surface: 547.074	Positive charged surface: 375.554	Negative charged surface: 171.52	Volume: 333
Hydrophobic surface: 460.839	Hydrophilic surface: 86.235

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

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:

MMs03955626
VITASM-ZINC04678958