MMsINC Database Search


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MMsINC code: MMs03251594

Type: Neutral
Formula: C₂₅H₂₅NO

SMILES:

O(C)c1ccc(cc1)C(c1c(cc(cc1C)C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H25NO/c1-16-13-17(2)24(18(3)14-16)25(19-9-11-20(27-4)12-10-19)22-15-26-23-8-6-5-7-21(22)23/h5-15,25-26H,1-4H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.827 kcal/mol

Physical Properties
Molecular Weight: 355.481 g/mol	logS: -6.59231	SlogP: 6.28196	Reactive groups: 0

Topological Properties
Globularity: 0.195996	Sterimol/B1: 2.07711	Sterimol/B2: 4.014	Sterimol/B3: 4.32389
Sterimol/B4: 10.5611	Sterimol/L: 15.0829

Surface and Volume Properties
Accessible surface: 608.438	Positive charged surface: 390.042	Negative charged surface: 216.186	Volume: 365.75
Hydrophobic surface: 562.504	Hydrophilic surface: 45.934

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

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.