MMsINC Database Search


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MMsINC code: MMs01072036

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C20H22N4O/c1-14-15(2)22-18-7-6-16(13-17(14)18)20(25)24-11-9-23(10-12-24)19-5-3-4-8-21-19/h3-8,13,22H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.398 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.11249	SlogP: 3.14214	Reactive groups: 0

Topological Properties
Globularity: 0.0748408	Sterimol/B1: 2.55277	Sterimol/B2: 3.15135	Sterimol/B3: 5.28437
Sterimol/B4: 7.22746	Sterimol/L: 17.4721

Surface and Volume Properties
Accessible surface: 601.685	Positive charged surface: 411.662	Negative charged surface: 185.382	Volume: 333
Hydrophobic surface: 517.251	Hydrophilic surface: 84.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.