MMsINC Database Search


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MMsINC code: MMs00984397

Type: Neutral
Formula: C₂₁H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C21H23N5O/c27-20(25-13-15-26(16-14-25)21-22-9-6-10-23-21)19(24-11-4-5-12-24)17-18-7-2-1-3-8-18/h1-12,19H,13-17H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.92 kcal/mol

Physical Properties
Molecular Weight: 361.449 g/mol	logS: -2.99325	SlogP: 2.50617	Reactive groups: 0

Topological Properties
Globularity: 0.133348	Sterimol/B1: 3.40025	Sterimol/B2: 3.66753	Sterimol/B3: 5.45721
Sterimol/B4: 7.47242	Sterimol/L: 17.4478

Surface and Volume Properties
Accessible surface: 620.916	Positive charged surface: 440.192	Negative charged surface: 180.724	Volume: 359.5
Hydrophobic surface: 554.075	Hydrophilic surface: 66.841

Pharmacophoric Properties
Hydrogen bond donors: 0	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.