MMsINC Database Search


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MMsINC code: MMs01256762

Type: Neutral
Formula: C₂₄H₂₈N₂O₃

SMILES:

O=C1N(CC(=O)c2cc(ccc2C)C)C(=O)NC1(C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H28N2O3/c1-15-7-8-16(2)19(13-15)20(27)14-26-21(28)24(6,25-22(26)29)18-11-9-17(10-12-18)23(3,4)5/h7-13H,14H2,1-6H3,(H,25,29)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8506 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -7.19627	SlogP: 4.56234	Reactive groups: 0

Topological Properties
Globularity: 0.048009	Sterimol/B1: 2.00984	Sterimol/B2: 3.98783	Sterimol/B3: 4.13197
Sterimol/B4: 8.53798	Sterimol/L: 19.3162

Surface and Volume Properties
Accessible surface: 682.722	Positive charged surface: 415.52	Negative charged surface: 267.202	Volume: 393.625
Hydrophobic surface: 515.464	Hydrophilic surface: 167.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.