MMsINC Database Search


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MMsINC code: MMs01063108

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O(CCCNC(=O)c1cc2ncn(c2cc1)C1CCCCC1)C

InChI:

InChI=1/C18H25N3O2/c1-23-11-5-10-19-18(22)14-8-9-17-16(12-14)20-13-21(17)15-6-3-2-4-7-15/h8-9,12-13,15H,2-7,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9606 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -3.66027	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.0273113	Sterimol/B1: 2.47834	Sterimol/B2: 3.6246	Sterimol/B3: 3.62469
Sterimol/B4: 6.34672	Sterimol/L: 20.0695

Surface and Volume Properties
Accessible surface: 612.353	Positive charged surface: 465.914	Negative charged surface: 146.44	Volume: 322.875
Hydrophobic surface: 530.721	Hydrophilic surface: 81.632

Pharmacophoric Properties
Hydrogen bond donors: 1	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.