MMsINC Database Search


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MMsINC code: MMs01969097

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)CCCC)c1cccc(C)c1C

InChI:

InChI=1/C18H24N4O2/c1-4-5-9-21-10-14-16(19-11-21)22(18(24)20-17(14)23)15-8-6-7-12(2)13(15)3/h6-8,19H,4-5,9-11H2,1-3H3,(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9679 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -3.69303	SlogP: 2.23404	Reactive groups: 0

Topological Properties
Globularity: 0.114729	Sterimol/B1: 2.66173	Sterimol/B2: 3.63346	Sterimol/B3: 4.95608
Sterimol/B4: 8.5293	Sterimol/L: 15.3822

Surface and Volume Properties
Accessible surface: 587.373	Positive charged surface: 403.139	Negative charged surface: 184.233	Volume: 323.125
Hydrophobic surface: 430.681	Hydrophilic surface: 156.692

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.