MMsINC Database Search


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MMsINC code: MMs01025981

Type: Neutral
Formula: C₂₁H₂₃ClN₄O₃

SMILES:

Clc1cc2N(CCOc2cc1)C(=O)CCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H23ClN4O3/c22-16-4-5-18-17(15-16)26(13-14-29-18)21(28)7-6-20(27)25-11-9-24(10-12-25)19-3-1-2-8-23-19/h1-5,8,15H,6-7,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.926 kcal/mol

Physical Properties
Molecular Weight: 414.893 g/mol	logS: -3.16862	SlogP: 2.5894	Reactive groups: 0

Topological Properties
Globularity: 0.0281333	Sterimol/B1: 3.52618	Sterimol/B2: 3.90342	Sterimol/B3: 4.6308
Sterimol/B4: 6.57113	Sterimol/L: 20.4533

Surface and Volume Properties
Accessible surface: 682.624	Positive charged surface: 461.68	Negative charged surface: 220.943	Volume: 378
Hydrophobic surface: 599.275	Hydrophilic surface: 83.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.