MMsINC Database Search


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MMsINC code: MMs01183761

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(N(Cc1nccn1C)CCCC)c1c2ncccc2ccc1

InChI:

InChI=1/C19H22N4O/c1-3-4-12-23(14-17-20-11-13-22(17)2)19(24)16-9-5-7-15-8-6-10-21-18(15)16/h5-11,13H,3-4,12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.739 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.15571	SlogP: 4.0364	Reactive groups: 0

Topological Properties
Globularity: 0.18509	Sterimol/B1: 2.38953	Sterimol/B2: 4.05458	Sterimol/B3: 5.59339
Sterimol/B4: 9.53463	Sterimol/L: 14.8351

Surface and Volume Properties
Accessible surface: 583.589	Positive charged surface: 414.22	Negative charged surface: 164.736	Volume: 328.125
Hydrophobic surface: 489.968	Hydrophilic surface: 93.621

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.