MMsINC Database Search


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MMsINC code: MMs00939837

Type: Neutral
Formula: C₂₅H₃₅N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCCCCCCCCC1)-c1ccc(cc1C)C

InChI:

InChI=1/C25H35N5/c1-19-14-15-23(20(2)16-19)30-25-22(17-28-30)24(26-18-27-25)29-21-12-10-8-6-4-3-5-7-9-11-13-21/h14-18,21H,3-13H2,1-2H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.025 kcal/mol

Physical Properties
Molecular Weight: 405.59 g/mol	logS: -8.3574	SlogP: 6.51754	Reactive groups: 0

Topological Properties
Globularity: 0.126481	Sterimol/B1: 4.69017	Sterimol/B2: 4.76062	Sterimol/B3: 5.3159
Sterimol/B4: 5.56689	Sterimol/L: 17.2314

Surface and Volume Properties
Accessible surface: 682.411	Positive charged surface: 486.07	Negative charged surface: 192.45	Volume: 428.875
Hydrophobic surface: 624.651	Hydrophilic surface: 57.76

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.