MMsINC Database Search


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MMsINC code: MMs00866142

Type: Neutral
Formula: C₂₅H₃₀N₂O₂

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)C1CCCN(C1)C(=O)c1ccccc1

InChI:

InChI=1/C25H30N2O2/c28-24(22-10-5-2-6-11-22)27-15-7-12-23(19-27)25(29)26-16-13-21(14-17-26)18-20-8-3-1-4-9-20/h1-6,8-11,21,23H,7,12-19H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1363 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -4.57199	SlogP: 4.02007	Reactive groups: 0

Topological Properties
Globularity: 0.0574746	Sterimol/B1: 2.52307	Sterimol/B2: 3.68416	Sterimol/B3: 3.7222
Sterimol/B4: 9.19622	Sterimol/L: 17.9534

Surface and Volume Properties
Accessible surface: 683.553	Positive charged surface: 449.591	Negative charged surface: 233.962	Volume: 401
Hydrophobic surface: 629.258	Hydrophilic surface: 54.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.