MMsINC Database Search


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MMsINC code: MMs00962150

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N1CCCCC1)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C21H24N4O/c26-20(24-14-5-2-6-15-24)12-11-19-23-18-10-7-13-22-21(18)25(19)16-17-8-3-1-4-9-17/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1473 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.01491	SlogP: 3.69107	Reactive groups: 0

Topological Properties
Globularity: 0.091637	Sterimol/B1: 2.35183	Sterimol/B2: 3.70381	Sterimol/B3: 3.84529
Sterimol/B4: 9.89182	Sterimol/L: 15.1403

Surface and Volume Properties
Accessible surface: 623.773	Positive charged surface: 435.588	Negative charged surface: 188.186	Volume: 351.5
Hydrophobic surface: 559.619	Hydrophilic surface: 64.154

Pharmacophoric Properties
Hydrogen bond donors: 0	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.