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MMsINC code: MMs02039316

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1cc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C20H21ClN4O/c21-15-4-3-5-16(12-15)22-19(26)13-25-10-8-14(9-11-25)20-23-17-6-1-2-7-18(17)24-20/h1-7,12,14H,8-11,13H2,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9504 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -4.72698	SlogP: 4.0344	Reactive groups: 0

Topological Properties
Globularity: 0.0304707	Sterimol/B1: 3.18806	Sterimol/B2: 3.53517	Sterimol/B3: 3.83003
Sterimol/B4: 6.72075	Sterimol/L: 20.0686

Surface and Volume Properties
Accessible surface: 643.047	Positive charged surface: 386.573	Negative charged surface: 256.473	Volume: 346.375
Hydrophobic surface: 568.506	Hydrophilic surface: 74.541

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02039317
IFLAB-ZINC04315247