MMsINC Database Search


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MMsINC code: MMs00624157

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1c(cccc1CNc1nc2c(n1CCC)cccc2)CC=C

InChI:

InChI=1/C20H23N3O/c1-3-8-15-9-7-10-16(19(15)24)14-21-20-22-17-11-5-6-12-18(17)23(20)13-4-2/h3,5-7,9-12,24H,1,4,8,13-14H2,2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7001 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.18988	SlogP: 5.02527	Reactive groups: 0

Topological Properties
Globularity: 0.0993145	Sterimol/B1: 2.12952	Sterimol/B2: 4.01458	Sterimol/B3: 4.73037
Sterimol/B4: 9.00147	Sterimol/L: 17.6259

Surface and Volume Properties
Accessible surface: 621.742	Positive charged surface: 401.165	Negative charged surface: 220.577	Volume: 335.875
Hydrophobic surface: 486.862	Hydrophilic surface: 134.88

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.