MMsINC Database Search


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MMsINC code: MMs01683734

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(C(C)C)C(=O)NCCNC(=O)C

InChI:

InChI=1/C15H21ClN2O2/c1-10(2)14(12-4-6-13(16)7-5-12)15(20)18-9-8-17-11(3)19/h4-7,10,14H,8-9H2,1-3H3,(H,17,19)(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0988 kcal/mol

Physical Properties
Molecular Weight: 296.798 g/mol	logS: -3.73891	SlogP: 2.3319	Reactive groups: 0

Topological Properties
Globularity: 0.0665098	Sterimol/B1: 2.79534	Sterimol/B2: 3.4932	Sterimol/B3: 3.86421
Sterimol/B4: 7.71564	Sterimol/L: 17.3479

Surface and Volume Properties
Accessible surface: 561.008	Positive charged surface: 333.444	Negative charged surface: 227.564	Volume: 291.875
Hydrophobic surface: 438.515	Hydrophilic surface: 122.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.