MMsINC Database Search


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MMsINC code: MMs03092829

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccc(NC2N(C(=O)c3c2nccc3)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H18ClN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.48 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -4.84947	SlogP: 5.0003	Reactive groups: 0

Topological Properties
Globularity: 0.0583081	Sterimol/B1: 3.39549	Sterimol/B2: 4.00408	Sterimol/B3: 4.17247
Sterimol/B4: 8.80674	Sterimol/L: 17.0308

Surface and Volume Properties
Accessible surface: 627.123	Positive charged surface: 359.319	Negative charged surface: 267.804	Volume: 349.5
Hydrophobic surface: 534.666	Hydrophilic surface: 92.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.