MMsINC Database Search


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MMsINC code: MMs01030215

Type: Neutral
Formula: C₂₆H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1C)C)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C26H27N5O/c1-20-10-11-21(2)24(18-20)28-14-16-30(17-15-28)26(32)23-19-27-31(22-8-4-3-5-9-22)25(23)29-12-6-7-13-29/h3-13,18-19H,14-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.246 kcal/mol

Physical Properties
Molecular Weight: 425.536 g/mol	logS: -4.55626	SlogP: 4.24224	Reactive groups: 0

Topological Properties
Globularity: 0.105453	Sterimol/B1: 2.0925	Sterimol/B2: 2.61612	Sterimol/B3: 6.13613
Sterimol/B4: 7.92817	Sterimol/L: 18.6488

Surface and Volume Properties
Accessible surface: 700.134	Positive charged surface: 435.341	Negative charged surface: 264.793	Volume: 426.25
Hydrophobic surface: 629.041	Hydrophilic surface: 71.093

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

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Ions/Tautomers related molecules: no related molecules available.