MMsINC Database Search


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MMsINC code: MMs01604476

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C18H18N4O/c23-18(17-15-8-4-5-9-16(15)19-20-17)22-12-10-21(11-13-22)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.676 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.73125	SlogP: 2.5253	Reactive groups: 0

Topological Properties
Globularity: 0.0497906	Sterimol/B1: 2.18153	Sterimol/B2: 3.67989	Sterimol/B3: 4.75389
Sterimol/B4: 4.95112	Sterimol/L: 17.5897

Surface and Volume Properties
Accessible surface: 545.784	Positive charged surface: 347.496	Negative charged surface: 192.733	Volume: 294.75
Hydrophobic surface: 455.241	Hydrophilic surface: 90.543

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.