MMsINC Database Search


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MMsINC code: MMs00034736

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)NC2C1N(CC2)C(=O)C1CC1

InChI:

InChI=1/C17H19N3O3/c21-15(12-6-7-12)19-9-8-13-14(19)16(22)20(17(23)18-13)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,18,23)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1119 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.52844	SlogP: 1.3843	Reactive groups: 0

Topological Properties
Globularity: 0.0746814	Sterimol/B1: 2.62054	Sterimol/B2: 3.14212	Sterimol/B3: 4.41168
Sterimol/B4: 6.99211	Sterimol/L: 15.494

Surface and Volume Properties
Accessible surface: 545.653	Positive charged surface: 354.467	Negative charged surface: 191.187	Volume: 296.25
Hydrophobic surface: 401.66	Hydrophilic surface: 143.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.