MMsINC Database Search


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MMsINC code: MMs01520123

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)N2CCCC2)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C17H21N3O3/c21-15(19-10-4-5-11-19)12-20-16(22)14(18-17(20)23)9-8-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3623 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.68459	SlogP: 1.16197	Reactive groups: 0

Topological Properties
Globularity: 0.0624355	Sterimol/B1: 2.32582	Sterimol/B2: 3.67491	Sterimol/B3: 4.16851
Sterimol/B4: 6.47755	Sterimol/L: 17.1034

Surface and Volume Properties
Accessible surface: 578.778	Positive charged surface: 380.827	Negative charged surface: 197.951	Volume: 306.375
Hydrophobic surface: 447.063	Hydrophilic surface: 131.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.