MMsINC Database Search


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MMsINC code: MMs00846241

Type: Neutral
Formula: C₂₀H₂₆N₄

SMILES:

n1c2cc(NCc3ccc(N(C)C)cc3)ccc2n(c1)C(C)(C)C

InChI:

InChI=1/C20H26N4/c1-20(2,3)24-14-22-18-12-16(8-11-19(18)24)21-13-15-6-9-17(10-7-15)23(4)5/h6-12,14,21H,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6373 kcal/mol

Physical Properties
Molecular Weight: 322.456 g/mol	logS: -4.17199	SlogP: 5.0473	Reactive groups: 0

Topological Properties
Globularity: 0.0449533	Sterimol/B1: 3.23783	Sterimol/B2: 3.70353	Sterimol/B3: 3.8895
Sterimol/B4: 4.13561	Sterimol/L: 19.6207

Surface and Volume Properties
Accessible surface: 618.253	Positive charged surface: 444.247	Negative charged surface: 174.006	Volume: 343.625
Hydrophobic surface: 518.18	Hydrophilic surface: 100.073

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

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

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Ions/Tautomers related molecules: no related molecules available.