MMsINC Database Search


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MMsINC code: MMs01061966

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(Nc1ccccc1CC)NCc1n(ccc1)Cc1ccccc1

InChI:

InChI=1/C21H23N3O/c1-2-18-11-6-7-13-20(18)23-21(25)22-15-19-12-8-14-24(19)16-17-9-4-3-5-10-17/h3-14H,2,15-16H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5868 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.12983	SlogP: 4.95327	Reactive groups: 0

Topological Properties
Globularity: 0.154925	Sterimol/B1: 2.50641	Sterimol/B2: 3.79008	Sterimol/B3: 6.00643
Sterimol/B4: 6.63232	Sterimol/L: 15.3531

Surface and Volume Properties
Accessible surface: 586.643	Positive charged surface: 348.943	Negative charged surface: 237.7	Volume: 347.125
Hydrophobic surface: 498.143	Hydrophilic surface: 88.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.