MMsINC Database Search


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MMsINC code: MMs01063525

Type: Neutral
Formula: C₂₁H₂₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C1N(C(CC)C)C(=O)CN(C1=O)C1CCCCCC1

InChI:

InChI=1/C21H29ClN2O2/c1-3-15(2)24-19(25)14-23(18-8-6-4-5-7-9-18)21(26)20(24)16-10-12-17(22)13-11-16/h10-13,15,18,20H,3-9,14H2,1-2H3/t15-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.277 kcal/mol

Physical Properties
Molecular Weight: 376.928 g/mol	logS: -5.21728	SlogP: 4.6687	Reactive groups: 0

Topological Properties
Globularity: 0.149588	Sterimol/B1: 2.5733	Sterimol/B2: 2.80204	Sterimol/B3: 5.14908
Sterimol/B4: 10.9248	Sterimol/L: 14.2677

Surface and Volume Properties
Accessible surface: 607.636	Positive charged surface: 382.318	Negative charged surface: 225.318	Volume: 370.625
Hydrophobic surface: 530.319	Hydrophilic surface: 77.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.