MMsINC Database Search


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MMsINC code: MMs01369636

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=O)NC12CCC(CC2)C

InChI:

InChI=1/C18H23N3O3/c1-13-7-9-18(10-8-13)16(23)21(17(24)20-18)12-15(22)19-11-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,19,22)(H,20,24)/t13-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4993 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.96132	SlogP: 2.0699	Reactive groups: 0

Topological Properties
Globularity: 0.0497145	Sterimol/B1: 2.62904	Sterimol/B2: 3.34606	Sterimol/B3: 4.36491
Sterimol/B4: 4.68427	Sterimol/L: 19.6257

Surface and Volume Properties
Accessible surface: 593.147	Positive charged surface: 386.588	Negative charged surface: 206.559	Volume: 317.25
Hydrophobic surface: 438.903	Hydrophilic surface: 154.244

Pharmacophoric Properties
Hydrogen bond donors: 2	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.