MMsINC Database Search


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MMsINC code: MMs00129378

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C20H23N3O/c1-14-7-12-18-22-19(15-8-10-17(24)11-9-15)20(23(18)13-14)21-16-5-3-2-4-6-16/h7-13,16,21,24H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.244 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.24476	SlogP: 4.8879	Reactive groups: 0

Topological Properties
Globularity: 0.062836	Sterimol/B1: 2.81938	Sterimol/B2: 3.68456	Sterimol/B3: 3.87447
Sterimol/B4: 7.94705	Sterimol/L: 14.7015

Surface and Volume Properties
Accessible surface: 564.528	Positive charged surface: 366.051	Negative charged surface: 198.477	Volume: 324.125
Hydrophobic surface: 491.34	Hydrophilic surface: 73.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.