MMsINC Database Search


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MMsINC code: MMs00245057

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1cc(cc(c1)C)C)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O/c1-13-9-14(2)11-17(10-13)22-18(24)16-5-4-8-23(12-16)19-20-7-6-15(3)21-19/h6-7,9-11,16H,4-5,8,12H2,1-3H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.277 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.38341	SlogP: 3.25696	Reactive groups: 0

Topological Properties
Globularity: 0.0917073	Sterimol/B1: 3.38224	Sterimol/B2: 3.761	Sterimol/B3: 4.77956
Sterimol/B4: 6.80528	Sterimol/L: 17.3105

Surface and Volume Properties
Accessible surface: 619.871	Positive charged surface: 447.729	Negative charged surface: 172.142	Volume: 328.5
Hydrophobic surface: 559.435	Hydrophilic surface: 60.436

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.