MMsINC Database Search


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MMsINC code: MMs02533672

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1ccc(nc1)N1CCC(CC1)C

InChI:

InChI=1/C20H25N3O/c1-16-10-13-23(14-11-16)19-8-7-18(15-22-19)20(24)21-12-9-17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3561 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -3.61028	SlogP: 3.29037	Reactive groups: 0

Topological Properties
Globularity: 0.0286321	Sterimol/B1: 3.10697	Sterimol/B2: 3.55469	Sterimol/B3: 3.74561
Sterimol/B4: 5.49503	Sterimol/L: 21.3662

Surface and Volume Properties
Accessible surface: 622.599	Positive charged surface: 443.448	Negative charged surface: 179.151	Volume: 335.25
Hydrophobic surface: 537.524	Hydrophilic surface: 85.075

Pharmacophoric Properties
Hydrogen bond donors: 1	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.