MMsINC Database Search


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MMsINC code: MMs01965879

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.439 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.05937	SlogP: 3.74714	Reactive groups: 0

Topological Properties
Globularity: 0.0724357	Sterimol/B1: 2.56583	Sterimol/B2: 3.23491	Sterimol/B3: 5.29179
Sterimol/B4: 7.19811	Sterimol/L: 17.4828

Surface and Volume Properties
Accessible surface: 606.16	Positive charged surface: 384.732	Negative charged surface: 216.789	Volume: 338.75
Hydrophobic surface: 532.41	Hydrophilic surface: 73.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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.