MMsINC Database Search


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MMsINC code: MMs01143893

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

O=C(NCCCCCC)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C25H31N3O/c1-5-6-7-8-14-26-25(29)24-17-23(21-13-12-19(3)20(4)16-21)27-28(24)22-11-9-10-18(2)15-22/h9-13,15-17H,5-8,14H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9645 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -7.72942	SlogP: 5.77466	Reactive groups: 0

Topological Properties
Globularity: 0.023025	Sterimol/B1: 3.47443	Sterimol/B2: 3.47872	Sterimol/B3: 4.94977
Sterimol/B4: 10.6263	Sterimol/L: 20.5105

Surface and Volume Properties
Accessible surface: 762.5	Positive charged surface: 499.564	Negative charged surface: 262.937	Volume: 416.875
Hydrophobic surface: 690.113	Hydrophilic surface: 72.387

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.