MMsINC Database Search


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MMsINC code: MMs02705384

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1)Cc1c(n(nc1C)C)C)Cc1ccccc1

InChI:

InChI=1/C21H23N3O/c1-15-20(16(2)24(3)23-15)13-18-9-11-19(12-10-18)22-21(25)14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7085 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.1761	SlogP: 4.16808	Reactive groups: 0

Topological Properties
Globularity: 0.0576427	Sterimol/B1: 2.26545	Sterimol/B2: 3.62652	Sterimol/B3: 4.00821
Sterimol/B4: 7.1469	Sterimol/L: 17.9807

Surface and Volume Properties
Accessible surface: 624.189	Positive charged surface: 410.622	Negative charged surface: 213.567	Volume: 346.875
Hydrophobic surface: 561.606	Hydrophilic surface: 62.583

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.