MMsINC Database Search


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MMsINC code: MMs00859837

Type: Neutral
Formula: C₂₃H₂₃N₅

SMILES:

n1cnc2n(ncc2c1N1CCC(CC1)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H23N5/c1-3-7-18(8-4-1)15-19-11-13-27(14-12-19)22-21-16-26-28(23(21)25-17-24-22)20-9-5-2-6-10-20/h1-10,16-17,19H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.469 kcal/mol

Physical Properties
Molecular Weight: 369.472 g/mol	logS: -6.06303	SlogP: 4.27457	Reactive groups: 0

Topological Properties
Globularity: 0.0508243	Sterimol/B1: 2.77421	Sterimol/B2: 2.78732	Sterimol/B3: 4.67209
Sterimol/B4: 7.55551	Sterimol/L: 19.3362

Surface and Volume Properties
Accessible surface: 650.151	Positive charged surface: 430.532	Negative charged surface: 215.883	Volume: 370.625
Hydrophobic surface: 575.704	Hydrophilic surface: 74.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.