MMsINC Database Search


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MMsINC code: MMs03082078

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

Oc1cc(N(CC=2NCCN=2)C=2CCC(=CC=2)C)ccc1

InChI:

InChI=1/C17H21N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-5,7,11,21H,6,8-10,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.502 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -2.68679	SlogP: 2.8243	Reactive groups: 0

Topological Properties
Globularity: 0.175961	Sterimol/B1: 3.11537	Sterimol/B2: 4.37907	Sterimol/B3: 5.32845
Sterimol/B4: 6.83926	Sterimol/L: 13.1469

Surface and Volume Properties
Accessible surface: 538.305	Positive charged surface: 404.547	Negative charged surface: 133.758	Volume: 292.25
Hydrophobic surface: 433.187	Hydrophilic surface: 105.118

Pharmacophoric Properties
Hydrogen bond donors: 2	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.