MMsINC Database Search


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MMsINC code: MMs00879706

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1NCCCO)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20ClN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-7-4-8-24)10-11-5-3-6-12(18)9-11/h3,5-6,9,24H,4,7-8,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.10489 kcal/mol

Physical Properties
Molecular Weight: 377.832 g/mol	logS: -3.58795	SlogP: 2.2873	Reactive groups: 0

Topological Properties
Globularity: 0.0873852	Sterimol/B1: 2.27381	Sterimol/B2: 2.56	Sterimol/B3: 4.86911
Sterimol/B4: 10.7278	Sterimol/L: 16.0928

Surface and Volume Properties
Accessible surface: 621.968	Positive charged surface: 426.329	Negative charged surface: 195.639	Volume: 337.875
Hydrophobic surface: 468.373	Hydrophilic surface: 153.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.