MMsINC Database Search


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MMsINC code: MMs00994342

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C1CN(CCCCCC)C(N)=C1c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C18H24N4O/c1-3-4-5-6-9-22-11-15(23)16(17(22)19)18-20-13-8-7-12(2)10-14(13)21-18/h7-8,10H,3-6,9,11,19H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8611 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -4.86488	SlogP: 2.96362	Reactive groups: 1

Topological Properties
Globularity: 0.0346535	Sterimol/B1: 2.34078	Sterimol/B2: 2.69014	Sterimol/B3: 4.69414
Sterimol/B4: 6.63263	Sterimol/L: 20.4148

Surface and Volume Properties
Accessible surface: 606.756	Positive charged surface: 439.605	Negative charged surface: 167.151	Volume: 318.875
Hydrophobic surface: 454.807	Hydrophilic surface: 151.949

Pharmacophoric Properties
Hydrogen bond donors: 3	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.