MMsINC Database Search


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MMsINC code: MMs01262858

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)N(Cc2ccccc2)C)C(=O)NC12CCC(CC2)C

InChI:

InChI=1/C19H25N3O3/c1-14-8-10-19(11-9-14)17(24)22(18(25)20-19)13-16(23)21(2)12-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,20,25)/t14-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7649 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.85533	SlogP: 2.4121	Reactive groups: 0

Topological Properties
Globularity: 0.0601882	Sterimol/B1: 3.73814	Sterimol/B2: 3.86863	Sterimol/B3: 3.94434
Sterimol/B4: 6.23895	Sterimol/L: 17.777

Surface and Volume Properties
Accessible surface: 601.37	Positive charged surface: 407.637	Negative charged surface: 193.733	Volume: 336.625
Hydrophobic surface: 472.049	Hydrophilic surface: 129.321

Pharmacophoric Properties
Hydrogen bond donors: 1	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.