MMsINC Database Search


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MMsINC code: MMs00245040

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1ccccc1CC)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O/c1-3-15-7-4-5-9-17(15)22-18(24)16-8-6-12-23(13-16)19-20-11-10-14(2)21-19/h4-5,7,9-11,16H,3,6,8,12-13H2,1-2H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7662 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.11126	SlogP: 3.20249	Reactive groups: 0

Topological Properties
Globularity: 0.0503393	Sterimol/B1: 2.1189	Sterimol/B2: 2.32252	Sterimol/B3: 4.564
Sterimol/B4: 8.35032	Sterimol/L: 17.0729

Surface and Volume Properties
Accessible surface: 598.674	Positive charged surface: 425.189	Negative charged surface: 173.485	Volume: 331.125
Hydrophobic surface: 529.814	Hydrophilic surface: 68.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.