MMsINC Database Search


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MMsINC code: MMs03092403

Type: Neutral
Formula: C₂₇H₂₉N₃

SMILES:

n1c2c(nc(c1-c1ccccc1)-c1ccccc1)nc(cc2C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C27H29N3/c1-26(2,3)20-17-21(27(4,5)6)28-25-24(20)29-22(18-13-9-7-10-14-18)23(30-25)19-15-11-8-12-16-19/h7-17H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.515 kcal/mol

Physical Properties
Molecular Weight: 395.55 g/mol	logS: -8.55075	SlogP: 6.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0733364	Sterimol/B1: 2.66348	Sterimol/B2: 3.60168	Sterimol/B3: 3.96592
Sterimol/B4: 9.21093	Sterimol/L: 15.522

Surface and Volume Properties
Accessible surface: 675.419	Positive charged surface: 426.775	Negative charged surface: 244.947	Volume: 416.875
Hydrophobic surface: 536.881	Hydrophilic surface: 138.538

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.