MMsINC Database Search


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MMsINC code: MMs03427253

Type: Neutral
Formula: C₂₅H₃₈N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1N(CCCC)CCCC

InChI:

InChI=1/C25H38N2O/c1-7-10-12-27(13-11-8-2)24-23(22(9-3)20(6)26-25(24)28)17-21-15-18(4)14-19(5)16-21/h14-16H,7-13,17H2,1-6H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.747 kcal/mol

Physical Properties
Molecular Weight: 382.592 g/mol	logS: -6.36731	SlogP: 5.81601	Reactive groups: 0

Topological Properties
Globularity: 0.254583	Sterimol/B1: 2.31871	Sterimol/B2: 2.98085	Sterimol/B3: 5.73205
Sterimol/B4: 11.0935	Sterimol/L: 15.3125

Surface and Volume Properties
Accessible surface: 650.352	Positive charged surface: 452.35	Negative charged surface: 198.002	Volume: 417.375
Hydrophobic surface: 538.206	Hydrophilic surface: 112.146

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.