MMsINC Database Search


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MMsINC code: MMs01177668

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(CC2CC2)C(=O)CC(C)C)c1C

InChI:

InChI=1/C21H28ClN3O3/c1-14(2)9-19(26)23(10-16-7-8-16)11-20(27)24-12-21(28)25(13-24)18-6-4-5-17(22)15(18)3/h4-6,14,16H,7-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6532 kcal/mol

Physical Properties
Molecular Weight: 405.926 g/mol	logS: -4.23152	SlogP: 3.06582	Reactive groups: 0

Topological Properties
Globularity: 0.0511083	Sterimol/B1: 2.92299	Sterimol/B2: 4.42131	Sterimol/B3: 5.1833
Sterimol/B4: 7.48019	Sterimol/L: 18.6308

Surface and Volume Properties
Accessible surface: 695.21	Positive charged surface: 425.089	Negative charged surface: 270.122	Volume: 392.375
Hydrophobic surface: 525.171	Hydrophilic surface: 170.039

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.