MMsINC Database Search


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MMsINC code: MMs03126998

Type: Neutral
Formula: C₂₁H₃₀ClN₃O₄

SMILES:

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

InChI:

InChI=1/C21H30ClN3O4/c1-15-16(22)7-6-8-17(15)25-14-24(13-20(25)28)19(27)12-23(9-10-29-5)18(26)11-21(2,3)4/h6-8H,9-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.3 kcal/mol

Physical Properties
Molecular Weight: 423.941 g/mol	logS: -4.26067	SlogP: 2.69232	Reactive groups: 0

Topological Properties
Globularity: 0.0573086	Sterimol/B1: 2.68433	Sterimol/B2: 3.73419	Sterimol/B3: 5.19711
Sterimol/B4: 7.11107	Sterimol/L: 18.7702

Surface and Volume Properties
Accessible surface: 709.35	Positive charged surface: 466.345	Negative charged surface: 243.005	Volume: 407.625
Hydrophobic surface: 570.228	Hydrophilic surface: 139.122

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.