MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00850310

Type: Neutral
Formula: C₂₀H₂₆N₄

SMILES:

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

InChI:

InChI=1/C20H26N4/c1-4-23(5-2)18-10-7-16(8-11-18)14-21-17-9-12-20-19(13-17)22-15-24(20)6-3/h7-13,15,21H,4-6,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8661 kcal/mol

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

Topological Properties
Globularity: 0.0374584	Sterimol/B1: 2.91838	Sterimol/B2: 3.23452	Sterimol/B3: 3.67189
Sterimol/B4: 5.86089	Sterimol/L: 18.9671

Surface and Volume Properties
Accessible surface: 626.781	Positive charged surface: 439.674	Negative charged surface: 187.107	Volume: 346.75
Hydrophobic surface: 498.61	Hydrophilic surface: 128.171

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.