MMsINC Database Search


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MMsINC code: MMs01800049

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(CCCN2CCCC2=O)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C17H21N3O3/c21-15-8-4-9-19(15)10-5-11-20-16(22)14(18-17(20)23)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1071 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.36474	SlogP: 1.16197	Reactive groups: 0

Topological Properties
Globularity: 0.066564	Sterimol/B1: 2.658	Sterimol/B2: 3.575	Sterimol/B3: 4.52051
Sterimol/B4: 4.9698	Sterimol/L: 18.011

Surface and Volume Properties
Accessible surface: 584.75	Positive charged surface: 378.286	Negative charged surface: 206.464	Volume: 305.375
Hydrophobic surface: 449.078	Hydrophilic surface: 135.672

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.