MMsINC Database Search


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MMsINC code: MMs03107840

Type: Neutral
Formula: C₂₃H₂₁N₅O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1nc(NCc2cccnc2)c2c(n1)cccc2

InChI:

InChI=1/C23H21N5O/c1-28(2)23(29)18-11-9-17(10-12-18)21-26-20-8-4-3-7-19(20)22(27-21)25-15-16-6-5-13-24-14-16/h3-14H,15H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.182 kcal/mol

Physical Properties
Molecular Weight: 383.455 g/mol	logS: -5.4777	SlogP: 4.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0278459	Sterimol/B1: 3.34228	Sterimol/B2: 3.62849	Sterimol/B3: 3.885
Sterimol/B4: 9.19666	Sterimol/L: 19.3288

Surface and Volume Properties
Accessible surface: 668.155	Positive charged surface: 451.069	Negative charged surface: 206.835	Volume: 375.125
Hydrophobic surface: 574.283	Hydrophilic surface: 93.872

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: no related molecules available.