MMsINC Database Search


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MMsINC code: MMs01391018

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

OCCNc1nc2c(n1CN1CCC(=CC1)c1ccccc1)cccc2

InChI:

InChI=1/C21H24N4O/c26-15-12-22-21-23-19-8-4-5-9-20(19)25(21)16-24-13-10-18(11-14-24)17-6-2-1-3-7-17/h1-10,26H,11-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4473 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.81171	SlogP: 3.4537	Reactive groups: 0

Topological Properties
Globularity: 0.122821	Sterimol/B1: 2.57384	Sterimol/B2: 5.57851	Sterimol/B3: 6.01301
Sterimol/B4: 6.99802	Sterimol/L: 15.8796

Surface and Volume Properties
Accessible surface: 637.754	Positive charged surface: 437.402	Negative charged surface: 200.352	Volume: 353.125
Hydrophobic surface: 541.732	Hydrophilic surface: 96.022

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.