MMsINC Database Search


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MMsINC code: MMs01460503

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)N1CCC(CC1)C

InChI:

InChI=1/C21H24N2O3/c1-14-9-11-23(12-10-14)19(24)13-26-21(25)20-15-5-2-3-7-17(15)22-18-8-4-6-16(18)20/h2-3,5,7,14H,4,6,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0078 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.26469	SlogP: 3.13874	Reactive groups: 0

Topological Properties
Globularity: 0.0533433	Sterimol/B1: 3.59808	Sterimol/B2: 4.20836	Sterimol/B3: 5.11288
Sterimol/B4: 6.91144	Sterimol/L: 17.6143

Surface and Volume Properties
Accessible surface: 637.244	Positive charged surface: 432.359	Negative charged surface: 199.495	Volume: 346.125
Hydrophobic surface: 528.964	Hydrophilic surface: 108.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.