MMsINC Database Search


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MMsINC code: MMs03229408

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(NCCn1c2c(c3c1nc(cc3C)C)cccc2)CC

InChI:

InChI=1/C18H21N3O/c1-4-16(22)19-9-10-21-15-8-6-5-7-14(15)17-12(2)11-13(3)20-18(17)21/h5-8,11H,4,9-10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0376 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -5.03596	SlogP: 3.59894	Reactive groups: 0

Topological Properties
Globularity: 0.055115	Sterimol/B1: 2.2549	Sterimol/B2: 4.35174	Sterimol/B3: 5.86723
Sterimol/B4: 6.84763	Sterimol/L: 16.1859

Surface and Volume Properties
Accessible surface: 572.531	Positive charged surface: 374.896	Negative charged surface: 187.763	Volume: 303.75
Hydrophobic surface: 498.457	Hydrophilic surface: 74.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.