MMsINC Database Search


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MMsINC code: MMs02011165

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C(C(=O)NCCCN(CC)c1cc(ccc1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H27N3O2/c1-4-26(18-10-7-9-16(2)15-18)14-8-13-24-23(28)22(27)21-17(3)25-20-12-6-5-11-19(20)21/h5-7,9-12,15,25H,4,8,13-14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9495 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.1903	SlogP: 4.00024	Reactive groups: 0

Topological Properties
Globularity: 0.0288663	Sterimol/B1: 2.43313	Sterimol/B2: 2.43489	Sterimol/B3: 4.65905
Sterimol/B4: 8.50184	Sterimol/L: 20.7932

Surface and Volume Properties
Accessible surface: 704.772	Positive charged surface: 435.229	Negative charged surface: 264.903	Volume: 388.625
Hydrophobic surface: 572.313	Hydrophilic surface: 132.459

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.