MMsINC Database Search


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MMsINC code: MMs01129677

Type: Neutral
Formula: C₂₅H₂₇N₃O

SMILES:

O(Cc1ccccc1)C=1c2n(C=CC=1)c(NC(C)(C)C)c(n2)-c1ccc(cc1)C

InChI:

InChI=1/C25H27N3O/c1-18-12-14-20(15-13-18)22-24(27-25(2,3)4)28-16-8-11-21(23(28)26-22)29-17-19-9-6-5-7-10-19/h5-16,27H,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=334.13 kcal/mol

Physical Properties
Molecular Weight: 385.511 g/mol	logS: -6.42848	SlogP: 6.37732	Reactive groups: 0

Topological Properties
Globularity: 0.0605347	Sterimol/B1: 2.10243	Sterimol/B2: 3.6636	Sterimol/B3: 3.74383
Sterimol/B4: 11.1957	Sterimol/L: 16.6697

Surface and Volume Properties
Accessible surface: 684.072	Positive charged surface: 415.763	Negative charged surface: 268.31	Volume: 389.625
Hydrophobic surface: 612.409	Hydrophilic surface: 71.663

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.