MMsINC Database Search


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MMsINC code: MMs02547386

Type: Neutral
Formula: C₁₉H₂₁ClN₄

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC=C2C)c1CN1CCNCC1

InChI:

InChI=1/C19H21ClN4/c1-14-3-2-10-24-17(13-23-11-8-21-9-12-23)18(22-19(14)24)15-4-6-16(20)7-5-15/h2-7,10,21H,8-9,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6329 kcal/mol

Physical Properties
Molecular Weight: 340.858 g/mol	logS: -3.70229	SlogP: 3.7627	Reactive groups: 0

Topological Properties
Globularity: 0.11378	Sterimol/B1: 2.62946	Sterimol/B2: 4.59197	Sterimol/B3: 6.11438
Sterimol/B4: 6.77444	Sterimol/L: 13.525

Surface and Volume Properties
Accessible surface: 571.335	Positive charged surface: 358.567	Negative charged surface: 212.768	Volume: 331.25
Hydrophobic surface: 522.499	Hydrophilic surface: 48.836

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

MMs02547389
OAKWOOD-ZINC02599628