MMsINC Database Search


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MMsINC code: MMs01749458

Type: Neutral
Formula: C₁₇H₁₉ClN₄

SMILES:

Clc1cc2c3ncnc(N4CC(CC(C4)C)C)c3[nH]c2cc1

InChI:

InChI=1/C17H19ClN4/c1-10-5-11(2)8-22(7-10)17-16-15(19-9-20-17)13-6-12(18)3-4-14(13)21-16/h3-4,6,9-11,21H,5,7-8H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9641 kcal/mol

Physical Properties
Molecular Weight: 314.82 g/mol	logS: -4.52377	SlogP: 4.2468	Reactive groups: 0

Topological Properties
Globularity: 0.0410654	Sterimol/B1: 2.1776	Sterimol/B2: 2.29136	Sterimol/B3: 3.99135
Sterimol/B4: 8.17822	Sterimol/L: 16.7929

Surface and Volume Properties
Accessible surface: 535.989	Positive charged surface: 334.837	Negative charged surface: 195.752	Volume: 296.5
Hydrophobic surface: 418.445	Hydrophilic surface: 117.544

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

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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Ions/Tautomers related molecules: no related molecules available.