MMsINC Database Search


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MMsINC code: MMs02205070

Type: Neutral
Formula: C₂₇H₂₈N₂O₃

SMILES:

O=C1N(CCCN(C(=O)C)c2ccc(cc2)C(C)(C)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C27H28N2O3/c1-18(30)28(21-14-12-20(13-15-21)27(2,3)4)16-7-17-29-25(31)22-10-5-8-19-9-6-11-23(24(19)22)26(29)32/h5-6,8-15H,7,16-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.765 kcal/mol

Physical Properties
Molecular Weight: 428.532 g/mol	logS: -7.93176	SlogP: 5.1765	Reactive groups: 0

Topological Properties
Globularity: 0.0629739	Sterimol/B1: 2.4646	Sterimol/B2: 3.11081	Sterimol/B3: 4.70107
Sterimol/B4: 10.5581	Sterimol/L: 19.1056

Surface and Volume Properties
Accessible surface: 722.729	Positive charged surface: 429.676	Negative charged surface: 281.588	Volume: 424.875
Hydrophobic surface: 579.327	Hydrophilic surface: 143.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.