MMsINC Database Search


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MMsINC code: MMs00891943

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(NCCCC)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C17H23N3O/c1-2-3-10-18-17(21)13-8-9-16-15(11-13)19-12-20(16)14-6-4-5-7-14/h8-9,11-12,14H,2-7,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3073 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -3.84484	SlogP: 3.7768	Reactive groups: 0

Topological Properties
Globularity: 0.0257251	Sterimol/B1: 2.10316	Sterimol/B2: 3.36704	Sterimol/B3: 3.47355
Sterimol/B4: 5.97987	Sterimol/L: 19.0094

Surface and Volume Properties
Accessible surface: 569.267	Positive charged surface: 396.817	Negative charged surface: 172.45	Volume: 296.5
Hydrophobic surface: 472.503	Hydrophilic surface: 96.764

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.