MMsINC Database Search


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MMsINC code: MMs02797843

Type: Neutral
Formula: C₂₃H₂₉ClN₂O₂

SMILES:

Clc1nc2c(cc1CN(C(=O)C1CCC1)C1CCC(CC1)C)cc(OC)cc2

InChI:

InChI=1/C23H29ClN2O2/c1-15-6-8-19(9-7-15)26(23(27)16-4-3-5-16)14-18-12-17-13-20(28-2)10-11-21(17)25-22(18)24/h10-13,15-16,19H,3-9,14H2,1-2H3/t15-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.202 kcal/mol

Physical Properties
Molecular Weight: 400.95 g/mol	logS: -5.91993	SlogP: 5.8706	Reactive groups: 0

Topological Properties
Globularity: 0.0685243	Sterimol/B1: 3.37467	Sterimol/B2: 3.99651	Sterimol/B3: 5.50282
Sterimol/B4: 6.2327	Sterimol/L: 17.9402

Surface and Volume Properties
Accessible surface: 623.043	Positive charged surface: 327.384	Negative charged surface: 174.117	Volume: 389.75
Hydrophobic surface: 549.734	Hydrophilic surface: 73.309

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.