MMsINC Database Search


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MMsINC code: MMs01184760

Type: Neutral
Formula: C₂₁H₂₄ClN₅O

SMILES:

Clc1ccccc1Cn1ccnc1CN(Cc1ccncc1)C(=O)NC(C)C

InChI:

InChI=1/C21H24ClN5O/c1-16(2)25-21(28)27(13-17-7-9-23-10-8-17)15-20-24-11-12-26(20)14-18-5-3-4-6-19(18)22/h3-12,16H,13-15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4044 kcal/mol

Physical Properties
Molecular Weight: 397.91 g/mol	logS: -3.26266	SlogP: 4.8992	Reactive groups: 0

Topological Properties
Globularity: 0.106958	Sterimol/B1: 2.82066	Sterimol/B2: 2.97873	Sterimol/B3: 5.87253
Sterimol/B4: 9.92673	Sterimol/L: 16.4537

Surface and Volume Properties
Accessible surface: 655.435	Positive charged surface: 428.486	Negative charged surface: 226.949	Volume: 383.5
Hydrophobic surface: 547.047	Hydrophilic surface: 108.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.