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MMsINC code: MMs01398185

Type: Neutral
Formula: C₂₀H₂₁ClN₄O₂

SMILES:

Clc1cc2N=C(NC(=O)c2cc1)CN1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H21ClN4O2/c1-27-16-5-3-15(4-6-16)25-10-8-24(9-11-25)13-19-22-18-12-14(21)2-7-17(18)20(26)23-19/h2-7,12H,8-11,13H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.207 kcal/mol

Physical Properties
Molecular Weight: 384.867 g/mol	logS: -4.7446	SlogP: 2.9442	Reactive groups: 0

Topological Properties
Globularity: 0.0491194	Sterimol/B1: 2.36491	Sterimol/B2: 4.81307	Sterimol/B3: 5.5481
Sterimol/B4: 6.10602	Sterimol/L: 18.6361

Surface and Volume Properties
Accessible surface: 634.711	Positive charged surface: 408.815	Negative charged surface: 225.896	Volume: 351.875
Hydrophobic surface: 530.53	Hydrophilic surface: 104.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01398186
ENAMINE-ZINC03365381