MMsINC Database Search


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MMsINC code: MMs02467096

Type: Neutral
Formula: C₂₅H₃₀N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C/c1ccc(N(C(CC)C)C(CC)C)cc1

InChI:

InChI=1/C25H30N2/c1-5-19(3)27(20(4)6-2)23-15-12-21(13-16-23)11-14-22-17-18-26-25-10-8-7-9-24(22)25/h7-20H,5-6H2,1-4H3/b14-11-/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.114 kcal/mol

Physical Properties
Molecular Weight: 358.529 g/mol	logS: -6.48739	SlogP: 6.8086	Reactive groups: 0

Topological Properties
Globularity: 0.147683	Sterimol/B1: 2.2192	Sterimol/B2: 2.43992	Sterimol/B3: 5.73481
Sterimol/B4: 8.30149	Sterimol/L: 15.4608

Surface and Volume Properties
Accessible surface: 601.003	Positive charged surface: 382.393	Negative charged surface: 215.081	Volume: 387.5
Hydrophobic surface: 510.633	Hydrophilic surface: 90.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.