MMsINC Database Search


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MMsINC code: MMs00704675

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

Oc1c(cccc1CNc1nc2c(n1CCCC)cccc2)CC=C

InChI:

InChI=1/C21H25N3O/c1-3-5-14-24-19-13-7-6-12-18(19)23-21(24)22-15-17-11-8-10-16(9-4-2)20(17)25/h4,6-8,10-13,25H,2-3,5,9,14-15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5805 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.7051	SlogP: 5.41537	Reactive groups: 0

Topological Properties
Globularity: 0.102817	Sterimol/B1: 2.46671	Sterimol/B2: 3.53174	Sterimol/B3: 5.10897
Sterimol/B4: 9.95175	Sterimol/L: 17.5745

Surface and Volume Properties
Accessible surface: 652.068	Positive charged surface: 425.222	Negative charged surface: 226.845	Volume: 353.25
Hydrophobic surface: 517.235	Hydrophilic surface: 134.833

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.