MMsINC Database Search


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MMsINC code: MMs02696938

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

OCC(Nc1nc2c(n1Cc1ccccc1)cccc2)CC

InChI:

InChI=1/C18H21N3O/c1-2-15(13-22)19-18-20-16-10-6-7-11-17(16)21(18)12-14-8-4-3-5-9-14/h3-11,15,22H,2,12-13H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2483 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.19113	SlogP: 3.5338	Reactive groups: 0

Topological Properties
Globularity: 0.208153	Sterimol/B1: 2.53727	Sterimol/B2: 4.54085	Sterimol/B3: 5.80626
Sterimol/B4: 7.48662	Sterimol/L: 12.8539

Surface and Volume Properties
Accessible surface: 538.662	Positive charged surface: 358.294	Negative charged surface: 180.368	Volume: 305.5
Hydrophobic surface: 451.41	Hydrophilic surface: 87.252

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