MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00381748

Type: Neutral
Formula: C₂₁H₂₆ClN₅O

SMILES:

Clc1ccccc1Cn1c2nc(C)c(NC(=O)NCC)cc2nc1CCCC

InChI:

InChI=1/C21H26ClN5O/c1-4-6-11-19-25-18-12-17(26-21(28)23-5-2)14(3)24-20(18)27(19)13-15-9-7-8-10-16(15)22/h7-10,12H,4-6,11,13H2,1-3H3,(H2,23,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3355 kcal/mol

Physical Properties
Molecular Weight: 399.926 g/mol	logS: -6.08811	SlogP: 5.19179	Reactive groups: 0

Topological Properties
Globularity: 0.0567989	Sterimol/B1: 2.18353	Sterimol/B2: 3.2646	Sterimol/B3: 4.3058
Sterimol/B4: 11.1298	Sterimol/L: 17.6629

Surface and Volume Properties
Accessible surface: 687.32	Positive charged surface: 462.88	Negative charged surface: 224.44	Volume: 390.375
Hydrophobic surface: 549.795	Hydrophilic surface: 137.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.