MMsINC Database Search


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MMsINC code: MMs00129282

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC=C2C)c1NC1CCCCC1

InChI:

InChI=1/C20H23N3O/c1-14-6-5-13-23-19(14)22-18(15-9-11-17(24)12-10-15)20(23)21-16-7-3-2-4-8-16/h5-6,9-13,16,21,24H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.514 kcal/mol

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

Topological Properties
Globularity: 0.0701311	Sterimol/B1: 2.42769	Sterimol/B2: 2.845	Sterimol/B3: 3.68287
Sterimol/B4: 9.83364	Sterimol/L: 14.815

Surface and Volume Properties
Accessible surface: 572.41	Positive charged surface: 379.674	Negative charged surface: 192.736	Volume: 322.375
Hydrophobic surface: 505.33	Hydrophilic surface: 67.08

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.